2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole

C13H20F3N — CID 123776204

IUPAC2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole
SMILESCCC(C)C(C1=CC(C(C)C)N=C1)C(F)(F)F
InChIInChI=1S/C13H20F3N/c1-5-9(4)12(13(14,15)16)10-6-11(8(2)3)17-7-10/h6-9,11-12H,5H2,1-4H3
InChIKeyPRPJICQDPSSKFA-UHFFFAOYSA-N
MW247.30 g/mol
LogP4.25
Rot. Bonds4

About 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole

2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole (PubChem CID 123776204) has the molecular formula C13H20F3N and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole.

Molecular Properties

Compound Name2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole
PubChem CID123776204
Molecular FormulaC13H20F3N
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC Name2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole
SMILESCCC(C)C(C1=CC(C(C)C)N=C1)C(F)(F)F
InChIInChI=1S/C13H20F3N/c1-5-9(4)12(13(14,15)16)10-6-11(8(2)3)17-7-10/h6-9,11-12H,5H2,1-4H3
InChIKeyPRPJICQDPSSKFA-UHFFFAOYSA-N
XLogP4.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)-2,3-dihydropyridine
CID 118476292
(2R)-5-[(2R)-pentan-2-yl]-2-(trifluoromethyl)-2,3-dihydropyridine
CID 118476293
3-Cyclopropyl-2-methyl-5-(trifluoromethyl)-2,3-dihydropyridine
CID 141778769
2-Propan-2-yl-5-(trifluoromethyl)-2,3-dihydropyridine
CID 162556316
(2E)-2-ethylidene-3,3-difluoro-N,4-dimethylhexan-1-imine
CID 166919456
3-Tert-butyl-2-methyl-5-(trifluoromethyl)-2,3-dihydropyridine
CID 170025585
4-Methyl-2-propan-2-yl-3-(trifluoromethyl)-2,3-dihydropyridine
CID 172628097
(6Z,9E)-16-ethyl-1,16-dimethyl-14-[(2E,7R)-7-methyl-6-(trifluoromethyl)nona-2,5-dienyl]-12-azabicyclo[9.5.0]hexadeca-2,6,9,12,14-pentaene
CID 173807941
2-Isopropyl-2-ethyl-4-methylpyrrole
CID 129786814
(2Z)-2-ethylidene-4-methyl-3-(trifluoromethyl)hexan-1-imine
CID 152802956
4-(2,2-dimethylhexan-3-yl)-2H-pyrrole
CID 164955737

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole?
The IUPAC name of 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole (CID 123776204) is 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole.
What is the SMILES notation for 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole?
The canonical SMILES for 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole is CCC(C)C(C1=CC(C(C)C)N=C1)C(F)(F)F.
What is the InChIKey of 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole?
The InChIKey is PRPJICQDPSSKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N/c1-5-9(4)12(13(14,15)16)10-6-11(8(2)3)17-7-10/h6-9,11-12H,5H2,1-4H3.
What are the key properties of 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole?
2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole has a molecular weight of 247.30 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(1,1,1-trifluoro-3-methylpentan-2-yl)-2H-pyrrole is sourced from PubChem (CID 123776204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).